3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylpropanoyl)phenyl]thiophene-2-carboxamide

C21H22ClN3O5S2 — CID 10163744

IUPAC3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylpropanoyl)phenyl]thiophene-2-carboxamide
SMILESCc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)C(C)C)c1
InChIInChI=1S/C21H22ClN3O5S2/c1-10(2)18(26)14-9-11(3)8-12(4)17(14)23-20(27)19-15(6-7-31-19)32(28,29)25-21-16(22)13(5)24-30-21/h6-10,25H,1-5H3,(H,23,27)
InChIKeyJWNRJKYXYXPAQY-UHFFFAOYSA-N
MW496.01 g/mol
LogP5.21
Rot. Bonds7

About 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylpropanoyl)phenyl]thiophene-2-carboxamide

3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylpropanoyl)phenyl]thiophene-2-carboxamide (PubChem CID 10163744) has the molecular formula C21H22ClN3O5S2 and a molecular weight of 496.01 g/mol. Its IUPAC name is 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylpropanoyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylpropanoyl)phenyl]thiophene-2-carboxamide
PubChem CID10163744
Molecular FormulaC21H22ClN3O5S2
Molecular Weight496.01 g/mol
Exact Mass495.07
IUPAC Name3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylpropanoyl)phenyl]thiophene-2-carboxamide
SMILESCc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)C(C)C)c1
InChIInChI=1S/C21H22ClN3O5S2/c1-10(2)18(26)14-9-11(3)8-12(4)17(14)23-20(27)19-15(6-7-31-19)32(28,29)25-21-16(22)13(5)24-30-21/h6-10,25H,1-5H3,(H,23,27)
InChIKeyJWNRJKYXYXPAQY-UHFFFAOYSA-N
XLogP5.21
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylpropanoyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylpropanoyl)phenyl]thiophene-2-carboxamide (CID 10163744) is 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylpropanoyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylpropanoyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylpropanoyl)phenyl]thiophene-2-carboxamide is Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)C(C)C)c1.
What is the InChIKey of 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylpropanoyl)phenyl]thiophene-2-carboxamide?
The InChIKey is JWNRJKYXYXPAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5S2/c1-10(2)18(26)14-9-11(3)8-12(4)17(14)23-20(27)19-15(6-7-31-19)32(28,29)25-21-16(22)13(5)24-30-21/h6-10,25H,1-5H3,(H,23,27).
What are the key properties of 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylpropanoyl)phenyl]thiophene-2-carboxamide?
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylpropanoyl)phenyl]thiophene-2-carboxamide has a molecular weight of 496.01 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-[2,4-dimethyl-6-(2-methylpropanoyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 10163744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).